2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

C30H23Cl2N3O2 — CID 67541295

IUPAC2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESCc1ccccc1CCOC(=O)Nc1ncc2c(c1C#N)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C30H23Cl2N3O2/c1-18-6-2-3-7-19(18)12-13-37-30(36)35-29-25(16-33)28-21(17-34-29)14-24(22-8-4-5-9-23(22)28)20-10-11-26(31)27(32)15-20/h2-11,15,17,24H,12-14H2,1H3,(H,34,35,36)
InChIKeyHSIDHSCRHLEYAX-UHFFFAOYSA-N
MW528.44 g/mol
LogP7.71
Rot. Bonds5

About 2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (PubChem CID 67541295) has the molecular formula C30H23Cl2N3O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

Molecular Properties

Compound Name2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
PubChem CID67541295
Molecular FormulaC30H23Cl2N3O2
Molecular Weight528.44 g/mol
Exact Mass527.12
IUPAC Name2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESCc1ccccc1CCOC(=O)Nc1ncc2c(c1C#N)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C30H23Cl2N3O2/c1-18-6-2-3-7-19(18)12-13-37-30(36)35-29-25(16-33)28-21(17-34-29)14-24(22-8-4-5-9-23(22)28)20-10-11-26(31)27(32)15-20/h2-11,15,17,24H,12-14H2,1H3,(H,34,35,36)
InChIKeyHSIDHSCRHLEYAX-UHFFFAOYSA-N
XLogP7.71
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The IUPAC name of 2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (CID 67541295) is 2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.
What is the SMILES notation for 2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The canonical SMILES for 2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is Cc1ccccc1CCOC(=O)Nc1ncc2c(c1C#N)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The InChIKey is HSIDHSCRHLEYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O2/c1-18-6-2-3-7-19(18)12-13-37-30(36)35-29-25(16-33)28-21(17-34-29)14-24(22-8-4-5-9-23(22)28)20-10-11-26(31)27(32)15-20/h2-11,15,17,24H,12-14H2,1H3,(H,34,35,36).
What are the key properties of 2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate has a molecular weight of 528.44 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is sourced from PubChem (CID 67541295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).